2-(4-chloro-2-nitrophenoxy)propanoic acid

• ChemBase ID: 264202
• Molecular Formular: C9H8ClNO5
• Molecular Mass: 245.61652
• Monoisotopic Mass: 245.00910004
• SMILES: c1([N+](=O)[O-])c(OC(C(=O)O)C)ccc(c1)Cl
• Canonical SMILES: OC(=O)C(Oc1ccc(cc1[N+](=O)[O-])Cl)C
• InChI: InChI=1S/C9H8ClNO5/c1-5(9(12)13)16-8-3-2-6(10)4-7(8)11(14)15/h2-5H,1H3,(H,12,13)
• InChIKey: MGSNRRSHOLDFTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chloro-2-nitrophenoxy)propanoic acid
• IUPAC Traditional name: 2-(4-chloro-2-nitrophenoxy)propanoic acid
• Synonyms: 2-(4-chloro-2-nitrophenoxy)propanoic acid

Database IDs

• MDL Number: MFCD03422225
• PubChem SID: 164320112
• PubChem CID: 11021166

CALCULATED PROPERTIES

• Acid pKa: 2.5257502
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.46166816
• LogD (pH = 7.4): -1.1039196
• Log P: 2.4063509
• Molar Refractivity: 55.2292 cm^3
• Polarizability: 21.024494 Å^3
• Polar Surface Area: 92.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 2.184

Product Information

• Purity: 95%